1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-5-hydroxy-4,4-dimethylpentan-2-one

C34H31F6N5O6S — CID 147210496

About 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-5-hydroxy-4,4-dimethylpentan-2-one

1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-5-hydroxy-4,4-dimethylpentan-2-one (PubChem CID 147210496) has the molecular formula C34H31F6N5O6S and a molecular weight of 751.71 g/mol. Its IUPAC name is 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-5-hydroxy-4,4-dimethylpentan-2-one.

Molecular Properties

• Compound Name: 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-5-hydroxy-4,4-dimethylpentan-2-one
• PubChem CID: 147210496
• Molecular Formula: C34H31F6N5O6S
• Molecular Weight: 751.71 g/mol
• Exact Mass: 751.19
• IUPAC Name: 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-5-hydroxy-4,4-dimethylpentan-2-one
• SMILES: Cn1nc(C(F)(F)C(=O)CC(C)(C)CO)cc1-c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C34H31F6N5O6S/c1-32(2,18-47)15-31(48)33(36,37)30-14-26(44(3)42-30)23-10-7-20(21-11-25(35)24(17-46)29(13-21)52(4,49)50)12-27(23)45-28(16-41-43-45)19-5-8-22(9-6-19)51-34(38,39)40/h5-14,16,46-47H,15,17-18H2,1-4H3
• InChIKey: CFCFZDRNYGUISL-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 149.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.71
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-5-hydroxy-4,4-dimethylpentan-2-one?

The IUPAC name of 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-5-hydroxy-4,4-dimethylpentan-2-one (CID 147210496) is 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-5-hydroxy-4,4-dimethylpentan-2-one.

What is the SMILES notation for 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-5-hydroxy-4,4-dimethylpentan-2-one?

The canonical SMILES for 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-5-hydroxy-4,4-dimethylpentan-2-one is Cn1nc(C(F)(F)C(=O)CC(C)(C)CO)cc1-c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-5-hydroxy-4,4-dimethylpentan-2-one?

The InChIKey is CFCFZDRNYGUISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F6N5O6S/c1-32(2,18-47)15-31(48)33(36,37)30-14-26(44(3)42-30)23-10-7-20(21-11-25(35)24(17-46)29(13-21)52(4,49)50)12-27(23)45-28(16-41-43-45)19-5-8-22(9-6-19)51-34(38,39)40/h5-14,16,46-47H,15,17-18H2,1-4H3.

What are the key properties of 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-5-hydroxy-4,4-dimethylpentan-2-one?

1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-5-hydroxy-4,4-dimethylpentan-2-one has a molecular weight of 751.71 g/mol, XLogP of 6.00, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-5-hydroxy-4,4-dimethylpentan-2-one is sourced from PubChem (CID 147210496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).